Luboš Vrbka

Téma doktorské práce

Struktura a dynamika iontů na rozhraní kapalné a pevné fáze.

Anotace doktorské práce

Ionty a iontové interakce hrají významnou roli v mnoha přírodních i technologických procesech. Metody výpočetní chemie a molekulové modelování (zejména ab-initio výpočty a simulace molekulovou dynamikou) mohou poskytnout velké množství cenných informací které jsou jinak klasickými experimenty nedostupné, případně napomoci interpretaci těchto experimentů. V našem případě se zabýváme mimo jiné studiem iontů na rozhraních voda/vzduch, voda/led a také v zeolitech.

Školitel

doc. Mgr. Pavel Jungwirth, CSc., doc. RNDr. Petr Nachtigall, Ph.D.

Přehled vykonaných zkoušek

• Klasická a kvantová molekulová dynamika (Jungwirth)
• Pokročilá kvantová chemie (Nachtigall)
• Státní doktorská zkouška v oboru fyzikální chemie

Stav studia

Úspěšně ukončeno, obhájena doktorská práce Theoretical study of ions at phase interfaces.

Zahraniční pobyt

• October 2006 – FY2006 Short-Term Fellowship for North American and European Researchers, Japan Society for the Promotion of Science, Institute for Molecular Science, Okazaki, Japan
• June – August 2002, Stevens Senior Enhancement Fellowship in Chemistry, University of Missouri, Columbia, USA
• August 2002, Summer School on Theoretical and Computational Chemistry, J. Heyrovsky Institute of Theoretical and Physical Chemistry, Academy of Sciences of the Czech Republic, Prague, Czech Republic

Publikace

• Bauerecker S., Ulbig P., Buch V., Vrbka L., Jungwirth P., Monitoring ice nucleation in pure and salty water via high speed imaging and computer simulations, 2007, submitted
• Nachtigallová D., Vrbka L., Bludský O., Nachtigall P., Interaction of acetonitrile with Na-zeolites: Adsorption modes and vibrational dynamics in the zeolite channels and cavities, Phys. Chem. Chem. Phys. 2007, submitted
• Otero Areán C., Rodríguez Delgado M., López Bauçà C., Vrbka L., Nachtigall P., Carbon monoxide adsorption on low-silica zeolites – from single to dual and to multiple cation sites, Phys. Chem. Chem. Phys. 2007, 9, 4657-4661; link
• Vrbka L., Jungwirth P., Molecular dynamics simulations of freezing of water and salt solutions, J. Mol. Liq. 2006, 134, 64–70; link
• Hrobárik T., Vrbka L., Jungwirth P., Selected biologically relevant ions at the air/water interface: A comparative molecular dynamics study, Biophys. Chem. 2006, 124, 238–242 (special issue Ion Hydration); link
• Vrbka L., Vondrášek J., Jagoda-Ćwiklik B., Vácha R., Jungwirth P., Quantification and rationalization of the higher affinity of sodium over potassium to protein surface, Proc. Natl. Acad. Sci. 2006, 103, 15440–15444; link
• Vrbka L., Jungwirth P., Homogeneous freezing of water starts in the subsurface, J. Phys. Chem. B 2006, 110, 18126–18129 (letter article); link
• Vrbka L., Jungwirth P., Bauduin P., Touraud D., Kunz W., Specific Ion Effects at Protein Surfaces: A Molecular Dynamics Study of Bovine Pancreatic Trypsin Inhibitor and Horseradish Peroxidase in Selected Salt Solutions, J. Phys. Chem. B 2006, 110, 7036–7043, link
• Petrov M., Minofar B., Vrbka L., Jungwirth P., Koelsch P., Motschmann H., Aqueous Ionic and Complementary Zwitterionic Soluble Surfactants: Molecular Dynamics Simulations and Sum Frequency Generation Spectroscopy of the Surfaces, Langmuir 2006, 22, 2498–2505, link
• Vrbka L., Jungwirth P., Brine Rejection from Freezing Salt Solutions: A Molecular Dynamics Study, Phys. Rev. Lett. 2005, 95, 148501, link
• Winter B., Weber R., Hertel I. V., Faubel M., Vrbka L., Jungwirth P., Effect of Bromide on the Interfacial Structure of Aqueous Tetrabutylammonium Iodide: Photoelectron Spectroscopy and Molecular Dynamics Simulations, Chem. Phys. Lett. 2005, 410, 222–227, link
• Minofar B., Vrbka L., Mucha M., Jungwirth P., Yang X., Wang X.-B., Fu Y.-J., Wang L.-S., Interior and Interfacial Aqueous Solvation of Benzene Dicarboxylate Dianions and Their Methylated Analogues: A Combined Molecular Dynamics and Photoelectron Spectroscopy Study, J. Phys. Chem. A 2005, 109, 5042–5049, link
• Vrbka L., Jungwirth P., Counter-Ion Effects and Interfacial Properties of Aqueous Tetrabutylammonium Halide Solutions, Austr. J. Chem. 2004, 57, 1211–1217, link, cover
• Vrbka L., Mucha M., Minofar B., Jungwirth P., Brown E. C., Propensity of Soft Ions for the Air/Water Interface, Curr. Opin. Colloid Interface Sci. 2004, 9, 67–73, link
• Winter B., Weber R., Schmidt P. M., Hertel I. V., Faubel M., Vrbka L., Jungwirth P., Molecular Structure of Surface-Active Salt Solutions: Photoelectron Spectroscopy and Molecular Dynamics Simulations of Aqueous Tetrabutylammonium Iodide, J. Phys. Chem. B 2004, 108, 14558–14564, link
• Vrbka L., Klán P., Kříž Z., Koča J., Wagner P. J., Computer Modeling and Simulations on Flexible Bifunctional Systems: Intramolecular Energy Transfer Implications, J. Phys. Chem. A 2003, 107, 3404–3413 link

Prezentace

• Vrbka L., What Can Molecular Simulations Tell Us About Water Freezing?, RHI international workshop on upper tropospheric humidity, June 11th -16th, 2007, Karlsruhe, Germany (lecture PDF, LaTeX source .tar.bz2)
• Vrbka L., Ion solvation at surfaces of hydrated proteins and other interfaces: A molecular dynamics study, ESF exploratory workshop “Ch@ins: the limits of neutrality”, September 14th–17th, 2006, Compiègne, France (invited lecture, PDF, LaTeX source .tar.bz2)
• Vrbka L., Jungwirth P., Molecular Simulations of Water Freezing: Brine Rejection and Homogeneous Nucleation, Physics and Chemistry of Ice 2006, July 23rd - 28th 2006, Bremerhaven, Germany (lecture, PDF, LaTeX source .tar.bz2)
• Vrbka L., Jungwirth P., Biologically relevant ions at the air/water and protein/water interfaces, 230th ACS National Meeting, August 2005, Washington, D.C., USA (invited lecture, PDF, LaTeX source .tar.bz2)
• Vrbka L., Klán P., Kříž Z., Koča J., Wagner P. J., Conformational Behaviour of Flexible Molecules with Two Chromophores, XLV. Meeting of the Polish Chemical Society, September 2002, Krakow, Poland (short lecture)
• Vrbka L., Jungwirth P., Molecular Simulations of Water Freezing: Brine Rejection, AWI/IUP Blockseminar, July 28th 2006, Alfred Wegener Institut, Bremerhaven, Germany (PDF, LaTeX source .tar.bz2; Please note that in order to save space the PDF link points to the PCICE2006 presentation. The source archive contains files for both presentations.)
• Vrbka L., Biologically relevant ions at the air/water and protein/water interfaces: A molecular dynamics study, seminar of the Molecular Modeling department, IOCB, Prague, November 07, 2005 (PDF, LaTeX source .tar.bz2)
• Vrbka L., Biologically relevant ions at the air/water and protein/water interfaces: A molecular dynamics study, IOCB workshop, Trest castle, October 10-12, 2005 (PDF, LaTeX source .tar.bz2)
• Vrbka L., Brine rejection from freezing salt solutions: A molecular dynamics study, EMSI annual meeting, Brevnov monastery, Prague, June 25-30, 2005 (PDF, LaTeX source .tar.bz2)

Kontakt

e-mail: lubos (tečka) vrbka (na) uochb (tečka) cas (tečka) cz
Web: www.vrbka.net